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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-10366.214964
Energy at 298.15K 
HF Energy-10365.195297
Nuclear repulsion energy1481.695657
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1618 1526 12.02      
2 Ag 277 261 78.27      
3 Ag 150 142 78.89      
4 Au 57 54 78.92      
5 B1u 658 621 13.55      
6 B1u 195 184 58.05      
7 B2g 492 464 12.12      
8 B2u 805 759 13.07      
9 B2u 122 115 68.88      
10 B3g 916 864 12.31      
11 B3g 216 204 69.91      
12 B3u 251 237 12.76      

Unscaled Zero Point Vibrational Energy (zpe) 2878.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2714.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311+G(3df,2p)
ABC
0.02139 0.01851 0.00992

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
Br3 0.000 1.580 1.688
Br4 0.000 -1.580 1.688
Br5 0.000 -1.580 -1.688
Br6 0.000 1.580 -1.688

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33961.88011.88012.83882.8388
C21.33962.83882.83881.88011.8801
Br31.88012.83883.16044.62513.3769
Br41.88012.83883.16043.37694.6251
Br52.83881.88014.62513.37693.1604
Br62.83881.88013.37694.62513.1604

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 122.807 C1 C2 Br6 122.807
C2 C1 Br3 122.807 C2 C1 Br4 122.807
Br3 C1 Br4 114.387 Br5 C2 Br6 114.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability